Parallel implementation of the Density Matrix Renormalization Group method achieving a quarter petaFLOPS performance on a single DGX-H100 GPU node

2024/07/10 by Andor Menczer, Menczer, Andor, Maarten Van Damme +13 · 10 citations
Physics and Astronomy · #Advanced Condensed Matter Physics #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Physics of Superconductivity and Magnetism #Strongly Correlated Electrons (cond-mat.str-el) #Theoretical and Computational Physics

paper · pdf · doi:10.48550/arxiv.2407.07411

openalex publication_date 2024/07/10 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

We report cutting edge performance results for a hybrid CPU-multi GPU implementation of the spin adapted ab initio Density Matrix Renormalization Group (DMRG) method on current state-of-the-art NVIDIA DGX-H100 architectures. We evaluate the performance of the DMRG electronic structure calculations for the active compounds of the FeMoco and cytochrome P450 (CYP) enzymes with complete active space (CAS) sizes of up to 113 electrons in 76 orbitals [CAS(113, 76)] and 63 electrons in 58 orbitals [CAS(63, 58)], respectively. We achieve 246 teraFLOPS of sustained performance, an improvement of more than 2.5x compared to the performance achieved on the DGX-A100 architectures and an 80x acceleration compared to an OpenMP parallelized implementation on a 128-core CPU architecture. Our work highlights the ability of tensor network algorithms to efficiently utilize high-performance GPU hardware and shows that the combination of tensor networks with modern large-scale GPU accelerators can pave the way towards solving some of the most challenging problems in quantum chemistry and beyond.

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